(5R,9S)-3,4,9-trihydroxy-1,7-dioxaspiro[4.4]non-3-ene-2,6-dione

C7H6O7 — CID 66843032

IUPAC(5R,9S)-3,4,9-trihydroxy-1,7-dioxaspiro[4.4]non-3-ene-2,6-dione
SMILESO=C1O[C@@]2(C(=O)OC[C@@H]2O)C(O)=C1O
InChIInChI=1S/C7H6O7/c8-2-1-13-6(12)7(2)4(10)3(9)5(11)14-7/h2,8-10H,1H2/t2-,7+/m0/s1
InChIKeyUIBRCHVHUPWITN-ZRYSJWLSSA-N
MW202.12 g/mol
LogP-1.47
Rot. Bonds

About (5R,9S)-3,4,9-trihydroxy-1,7-dioxaspiro[4.4]non-3-ene-2,6-dione

(5R,9S)-3,4,9-trihydroxy-1,7-dioxaspiro[4.4]non-3-ene-2,6-dione (PubChem CID 66843032) has the molecular formula C7H6O7 and a molecular weight of 202.12 g/mol. Its IUPAC name is (5R,9S)-3,4,9-trihydroxy-1,7-dioxaspiro[4.4]non-3-ene-2,6-dione.

Molecular Properties

Compound Name(5R,9S)-3,4,9-trihydroxy-1,7-dioxaspiro[4.4]non-3-ene-2,6-dione
PubChem CID66843032
Molecular FormulaC7H6O7
Molecular Weight202.12 g/mol
Exact Mass202.01
IUPAC Name(5R,9S)-3,4,9-trihydroxy-1,7-dioxaspiro[4.4]non-3-ene-2,6-dione
SMILESO=C1O[C@@]2(C(=O)OC[C@@H]2O)C(O)=C1O
InChIInChI=1S/C7H6O7/c8-2-1-13-6(12)7(2)4(10)3(9)5(11)14-7/h2,8-10H,1H2/t2-,7+/m0/s1
InChIKeyUIBRCHVHUPWITN-ZRYSJWLSSA-N
XLogP-1.47
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.12
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R,9S)-3,4,9-trihydroxy-1,7-dioxaspiro[4.4]non-3-ene-2,6-dione?
The IUPAC name of (5R,9S)-3,4,9-trihydroxy-1,7-dioxaspiro[4.4]non-3-ene-2,6-dione (CID 66843032) is (5R,9S)-3,4,9-trihydroxy-1,7-dioxaspiro[4.4]non-3-ene-2,6-dione.
What is the SMILES notation for (5R,9S)-3,4,9-trihydroxy-1,7-dioxaspiro[4.4]non-3-ene-2,6-dione?
The canonical SMILES for (5R,9S)-3,4,9-trihydroxy-1,7-dioxaspiro[4.4]non-3-ene-2,6-dione is O=C1O[C@@]2(C(=O)OC[C@@H]2O)C(O)=C1O.
What is the InChIKey of (5R,9S)-3,4,9-trihydroxy-1,7-dioxaspiro[4.4]non-3-ene-2,6-dione?
The InChIKey is UIBRCHVHUPWITN-ZRYSJWLSSA-N. The full InChI is InChI=1S/C7H6O7/c8-2-1-13-6(12)7(2)4(10)3(9)5(11)14-7/h2,8-10H,1H2/t2-,7+/m0/s1.
What are the key properties of (5R,9S)-3,4,9-trihydroxy-1,7-dioxaspiro[4.4]non-3-ene-2,6-dione?
(5R,9S)-3,4,9-trihydroxy-1,7-dioxaspiro[4.4]non-3-ene-2,6-dione has a molecular weight of 202.12 g/mol, XLogP of -1.47, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S)-3,4,9-trihydroxy-1,7-dioxaspiro[4.4]non-3-ene-2,6-dione is sourced from PubChem (CID 66843032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).